2065 lines
124 KiB
Plaintext
2065 lines
124 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=O2.inp
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Output=O2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7532.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7533.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 16:26:43 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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O
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O 1 r
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Variables:
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r 1.20639
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 16 16
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AtmWgt= 15.9949146 15.9949146
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 8.0000000 8.0000000
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Leave Link 101 at Fri Apr 5 16:26:43 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.206391
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---------------------------------------------------------------------
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Stoichiometry O2(3)
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Framework group D*H[C*(O.O)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.603195
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2 8 0 0.000000 0.000000 -0.603195
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499
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Leave Link 202 at Fri Apr 5 16:26:43 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 50 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.139873997233
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.139873997233
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0.3023000000D+00 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.139873997233
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0.7896000000D-01 0.1000000000D+01
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Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.139873997233
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.139873997233
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0.2753000000D+00 0.1000000000D+01
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Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.139873997233
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0.6856000000D-01 0.1000000000D+01
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Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.139873997233
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0.1185000000D+01 0.1000000000D+01
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Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.139873997233
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0.3320000000D+00 0.1000000000D+01
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Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.139873997233
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.139873997233
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.139873997233
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0.3023000000D+00 0.1000000000D+01
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Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.139873997233
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0.7896000000D-01 0.1000000000D+01
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Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.139873997233
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.139873997233
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0.2753000000D+00 0.1000000000D+01
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Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.139873997233
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0.6856000000D-01 0.1000000000D+01
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Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.139873997233
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0.1185000000D+01 0.1000000000D+01
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Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.139873997233
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0.3320000000D+00 0.1000000000D+01
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There are 13 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 5 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 5 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 13 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 5 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 5 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 11 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 5 symmetry adapted basis functions of B2G symmetry.
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There are 5 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 11 symmetry adapted basis functions of B1U symmetry.
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There are 5 symmetry adapted basis functions of B2U symmetry.
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There are 5 symmetry adapted basis functions of B3U symmetry.
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46 basis functions, 86 primitive gaussians, 50 cartesian basis functions
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9 alpha electrons 7 beta electrons
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nuclear repulsion energy 28.0732783428 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 16:26:44 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 46 RedAO= T EigKep= 1.03D-03 NBF= 11 2 5 5 2 11 5 5
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NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5
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Leave Link 302 at Fri Apr 5 16:26:44 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 16:26:44 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 6.86D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -149.567256740563
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
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(PIG)
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Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU)
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(SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU)
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(PIU) (PIU) (PIG) (PIG) (SGU) (SGU) (SGG) (PIG)
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(PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU)
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(DLTU) (SGU) (PIG) (PIG) (SGU)
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The electronic state of the initial guess is 3-SGG.
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Leave Link 401 at Fri Apr 5 16:26:44 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1456913.
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IVT= 26918 IEndB= 26918 NGot= 33554432 MDV= 33366641
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LenX= 33366641 LenY= 33363700
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -149.601286225511
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DIIS: error= 3.73D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -149.601286225511 IErMin= 1 ErrMin= 3.73D-02
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ErrMax= 3.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-02 BMatP= 5.85D-02
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IDIUse=3 WtCom= 6.27D-01 WtEn= 3.73D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.296 Goal= None Shift= 0.000
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GapD= 0.296 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=6.15D-03 MaxDP=7.15D-02 OVMax= 7.52D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -149.609635096016 Delta-E= -0.008348870504 Rises=F Damp=T
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DIIS: error= 1.97D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -149.609635096016 IErMin= 2 ErrMin= 1.97D-02
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ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 5.85D-02
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IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01
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Coeff-Com: -0.763D+00 0.176D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.613D+00 0.161D+01
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Gap= 0.257 Goal= None Shift= 0.000
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RMSDP=4.68D-03 MaxDP=5.75D-02 DE=-8.35D-03 OVMax= 9.15D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -149.614780772816 Delta-E= -0.005145676801 Rises=F Damp=F
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DIIS: error= 1.40D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -149.614780772816 IErMin= 3 ErrMin= 1.40D-02
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ErrMax= 1.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-03 BMatP= 1.44D-02
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IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01
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Coeff-Com: -0.467D+00 0.898D+00 0.569D+00
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Coeff-En: 0.000D+00 0.432D-02 0.996D+00
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Coeff: -0.401D+00 0.772D+00 0.629D+00
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Gap= 0.268 Goal= None Shift= 0.000
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RMSDP=4.18D-03 MaxDP=5.27D-02 DE=-5.15D-03 OVMax= 5.38D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -149.619960254470 Delta-E= -0.005179481654 Rises=F Damp=F
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DIIS: error= 2.42D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -149.619960254470 IErMin= 4 ErrMin= 2.42D-03
|
|
ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 3.55D-03
|
|
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02
|
|
Coeff-Com: -0.155D+00 0.298D+00 0.661D-01 0.791D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.152D+00 0.291D+00 0.645D-01 0.796D+00
|
|
Gap= 0.264 Goal= None Shift= 0.000
|
|
RMSDP=5.35D-04 MaxDP=6.51D-03 DE=-5.18D-03 OVMax= 6.74D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -149.620127932226 Delta-E= -0.000167677756 Rises=F Damp=F
|
|
DIIS: error= 1.20D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -149.620127932226 IErMin= 5 ErrMin= 1.20D-03
|
|
ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 1.36D-04
|
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02
|
|
Coeff-Com: -0.412D-01 0.771D-01-0.350D-01-0.140D+00 0.114D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.407D-01 0.762D-01-0.346D-01-0.139D+00 0.114D+01
|
|
Gap= 0.265 Goal= None Shift= 0.000
|
|
RMSDP=3.21D-04 MaxDP=4.02D-03 DE=-1.68D-04 OVMax= 4.54D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -149.620173801824 Delta-E= -0.000045869598 Rises=F Damp=F
|
|
DIIS: error= 3.75D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -149.620173801824 IErMin= 6 ErrMin= 3.75D-04
|
|
ErrMax= 3.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 3.36D-05
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03
|
|
Coeff-Com: -0.143D-02 0.357D-02-0.102D-01-0.965D-01-0.834D-03 0.111D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.143D-02 0.356D-02-0.101D-01-0.961D-01-0.831D-03 0.110D+01
|
|
Gap= 0.264 Goal= None Shift= 0.000
|
|
RMSDP=1.40D-04 MaxDP=1.78D-03 DE=-4.59D-05 OVMax= 1.84D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -149.620178022446 Delta-E= -0.000004220621 Rises=F Damp=F
|
|
DIIS: error= 1.43D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -149.620178022446 IErMin= 7 ErrMin= 1.43D-05
|
|
ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 2.49D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.165D-03 0.279D-03 0.118D-02 0.835D-02-0.164D-01-0.717D-01
|
|
Coeff-Com: 0.108D+01
|
|
Coeff: -0.165D-03 0.279D-03 0.118D-02 0.835D-02-0.164D-01-0.717D-01
|
|
Coeff: 0.108D+01
|
|
Gap= 0.265 Goal= None Shift= 0.000
|
|
RMSDP=3.38D-06 MaxDP=4.08D-05 DE=-4.22D-06 OVMax= 4.86D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -149.620178028153 Delta-E= -0.000000005708 Rises=F Damp=F
|
|
DIIS: error= 2.18D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -149.620178028153 IErMin= 8 ErrMin= 2.18D-06
|
|
ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 4.39D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.736D-04-0.152D-03 0.195D-04 0.497D-03 0.468D-02-0.235D-01
|
|
Coeff-Com: -0.178D+00 0.120D+01
|
|
Coeff: 0.736D-04-0.152D-03 0.195D-04 0.497D-03 0.468D-02-0.235D-01
|
|
Coeff: -0.178D+00 0.120D+01
|
|
Gap= 0.264 Goal= None Shift= 0.000
|
|
RMSDP=1.05D-06 MaxDP=1.35D-05 DE=-5.71D-09 OVMax= 1.33D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -149.620178028318 Delta-E= -0.000000000164 Rises=F Damp=F
|
|
DIIS: error= 7.29D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -149.620178028318 IErMin= 9 ErrMin= 7.29D-07
|
|
ErrMax= 7.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-12 BMatP= 1.11D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.105D-04 0.195D-04 0.340D-04 0.582D-04-0.589D-03 0.313D-02
|
|
Coeff-Com: 0.190D-01-0.152D+00 0.113D+01
|
|
Coeff: -0.105D-04 0.195D-04 0.340D-04 0.582D-04-0.589D-03 0.313D-02
|
|
Coeff: 0.190D-01-0.152D+00 0.113D+01
|
|
Gap= 0.264 Goal= None Shift= 0.000
|
|
RMSDP=3.22D-07 MaxDP=4.10D-06 DE=-1.64D-10 OVMax= 4.18D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -149.620178028333 Delta-E= -0.000000000015 Rises=F Damp=F
|
|
DIIS: error= 1.11D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -149.620178028333 IErMin=10 ErrMin= 1.11D-07
|
|
ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 9.15D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.306D-06 0.803D-06-0.356D-05-0.183D-04-0.347D-04 0.116D-03
|
|
Coeff-Com: 0.221D-02-0.146D-01 0.490D-02 0.101D+01
|
|
Coeff: -0.306D-06 0.803D-06-0.356D-05-0.183D-04-0.347D-04 0.116D-03
|
|
Coeff: 0.221D-02-0.146D-01 0.490D-02 0.101D+01
|
|
Gap= 0.264 Goal= None Shift= 0.000
|
|
RMSDP=4.08D-08 MaxDP=5.18D-07 DE=-1.54D-11 OVMax= 5.28D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -149.620178028333 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 2.67D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -149.620178028333 IErMin=11 ErrMin= 2.67D-09
|
|
ErrMax= 2.67D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-16 BMatP= 1.95D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.414D-07-0.105D-06 0.268D-06 0.251D-05 0.827D-05-0.270D-04
|
|
Coeff-Com: -0.594D-03 0.354D-02-0.616D-02-0.173D+00 0.118D+01
|
|
Coeff: 0.414D-07-0.105D-06 0.268D-06 0.251D-05 0.827D-05-0.270D-04
|
|
Coeff: -0.594D-03 0.354D-02-0.616D-02-0.173D+00 0.118D+01
|
|
Gap= 0.264 Goal= None Shift= 0.000
|
|
RMSDP=1.07D-09 MaxDP=1.32D-08 DE=-1.99D-13 OVMax= 1.42D-08
|
|
|
|
SCF Done: E(ROHF) = -149.620178028 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.11D-08 -V/T= 2.0017
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.493699531252D+02 PE=-4.108835987964D+02 EE= 8.382018930007D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Fri Apr 5 16:26:45 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
Range of M.O.s used for correlation: 1 46
|
|
NBasis= 46 NAE= 9 NBE= 7 NFC= 0 NFV= 0
|
|
NROrb= 46 NOA= 9 NOB= 7 NVA= 37 NVB= 39
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.13358668D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.14204553D+02
|
|
|
|
Singles contribution to E2= -0.1328358898D-01
|
|
Leave Link 801 at Fri Apr 5 16:26:45 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 9 LenV= 33343279
|
|
LASXX= 48629 LTotXX= 48629 LenRXX= 103596
|
|
LTotAB= 54967 MaxLAS= 301392 LenRXY= 0
|
|
NonZer= 152225 LenScr= 720896 LnRSAI= 301392
|
|
LnScr1= 786432 LExtra= 0 Total= 1912316
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 9.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 33343279
|
|
LASXX= 39766 LTotXX= 39766 LenRXX= 68387
|
|
LTotAB= 28621 MaxLAS= 234416 LenRXY= 0
|
|
NonZer= 108153 LenScr= 720896 LnRSAI= 234416
|
|
LnScr1= 720896 LExtra= 0 Total= 1744595
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1183577411D-01 E2= -0.5053082397D-01
|
|
alpha-beta T2 = 0.7479052631D-01 E2= -0.2705995420D+00
|
|
beta-beta T2 = 0.2980148524D-01 E2= -0.7015343782D-01
|
|
ANorm= 0.1060216586D+01
|
|
E2 = -0.4045673928D+00 EUMP2 = -0.15002474542110D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.14962017803D+03 E(PMP2)= -0.15002474542D+03
|
|
Leave Link 804 at Fri Apr 5 16:26:45 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1410927.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 63 NAA= 36 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 63 NAA= 36 NBB= 21.
|
|
MP4(R+Q)= -0.15231159D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.8987464D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3978541610
|
|
E3= 0.21800337D-01 EROMP3= -0.15000294508D+03
|
|
E4(SDQ)= -0.11436067D-01 ROMP4(SDQ)= -0.15001438115D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.39772761 E(Corr)= -150.01790564
|
|
NORM(A)= 0.10574951D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 63 NAA= 36 NBB= 21.
|
|
Norm of the A-vectors is 5.1185709D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3923590577
|
|
DE(Corr)= -0.37546942 E(CORR)= -149.99564745 Delta= 2.23D-02
|
|
NORM(A)= 0.10550687D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 63 NAA= 36 NBB= 21.
|
|
Norm of the A-vectors is 3.7705388D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3918866693
|
|
DE(Corr)= -0.37934163 E(CORR)= -149.99951966 Delta=-3.87D-03
|
|
NORM(A)= 0.10550334D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 63 NAA= 36 NBB= 21.
|
|
Norm of the A-vectors is 1.5582025D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3903251929
|
|
DE(Corr)= -0.38597636 E(CORR)= -150.00615439 Delta=-6.63D-03
|
|
NORM(A)= 0.10560094D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 63 NAA= 36 NBB= 21.
|
|
Norm of the A-vectors is 3.5540463D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3910155977
|
|
DE(Corr)= -0.39191756 E(CORR)= -150.01209559 Delta=-5.94D-03
|
|
NORM(A)= 0.10561500D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 63 NAA= 36 NBB= 21.
|
|
Norm of the A-vectors is 2.6959939D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3909240054
|
|
DE(Corr)= -0.39092568 E(CORR)= -150.01110370 Delta= 9.92D-04
|
|
NORM(A)= 0.10561316D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 63 NAA= 36 NBB= 21.
|
|
Norm of the A-vectors is 7.3906137D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3909277141
|
|
DE(Corr)= -0.39093345 E(CORR)= -150.01111147 Delta=-7.77D-06
|
|
NORM(A)= 0.10561353D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 63 NAA= 36 NBB= 21.
|
|
Norm of the A-vectors is 2.1826135D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3909318403
|
|
DE(Corr)= -0.39093210 E(CORR)= -150.01111013 Delta= 1.35D-06
|
|
NORM(A)= 0.10561359D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 63 NAA= 36 NBB= 21.
|
|
Norm of the A-vectors is 7.5939647D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3909314063
|
|
DE(Corr)= -0.39093108 E(CORR)= -150.01110911 Delta= 1.02D-06
|
|
NORM(A)= 0.10561358D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 63 NAA= 36 NBB= 21.
|
|
Norm of the A-vectors is 1.7920501D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3909314476
|
|
DE(Corr)= -0.39093143 E(CORR)= -150.01110946 Delta=-3.50D-07
|
|
NORM(A)= 0.10561358D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 63 NAA= 36 NBB= 21.
|
|
Norm of the A-vectors is 6.0296542D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3909313807
|
|
DE(Corr)= -0.39093138 E(CORR)= -150.01110940 Delta= 5.66D-08
|
|
NORM(A)= 0.10561358D+01
|
|
CI/CC converged in 11 iterations to DelEn= 5.66D-08 Conv= 1.00D-07 ErrA1= 6.03D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.48D-02
|
|
Time for triples= 74.01 seconds.
|
|
T4(CCSD)= -0.13168528D-01
|
|
T5(CCSD)= -0.15582921D-03
|
|
CCSD(T)= -0.15002443376D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 16:32:03 2019, MaxMem= 33554432 cpu: 81.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG)
|
|
Virtual (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU)
|
|
(SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU)
|
|
(SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG)
|
|
(PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU)
|
|
(DLTU) (SGU) (PIG) (PIG) (SGU)
|
|
The electronic state is 3-SGG.
|
|
Alpha occ. eigenvalues -- -20.76136 -20.76077 -1.71525 -1.19472 -0.82445
|
|
Alpha occ. eigenvalues -- -0.82445 -0.77359 -0.53356 -0.53356
|
|
Alpha virt. eigenvalues -- 0.12073 0.16919 0.18183 0.18183 0.23747
|
|
Alpha virt. eigenvalues -- 0.23747 0.24655 0.38528 0.50046 0.81407
|
|
Alpha virt. eigenvalues -- 0.81407 0.98406 1.02487 1.02487 1.14018
|
|
Alpha virt. eigenvalues -- 1.14018 1.21382 1.23878 1.23878 1.26048
|
|
Alpha virt. eigenvalues -- 1.26048 1.36138 1.53695 1.67474 1.67474
|
|
Alpha virt. eigenvalues -- 2.40893 3.09701 3.09701 3.28776 3.33374
|
|
Alpha virt. eigenvalues -- 3.33374 3.52703 3.52703 3.61103 3.98184
|
|
Alpha virt. eigenvalues -- 3.98184 4.23328
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -20.76136 -20.76077 -1.71525 -1.19472 -0.82445
|
|
1 1 O 1S 0.70521 0.70536 -0.15162 -0.15961 -0.05209
|
|
2 2S 0.01095 0.01184 0.32940 0.35450 0.11686
|
|
3 3S -0.00223 -0.01416 0.26486 0.53276 0.23438
|
|
4 4S 0.00031 -0.00508 0.00078 0.11269 0.03779
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00146 -0.00110 -0.15919 0.14177 0.45755
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00099 0.00861 -0.05203 -0.02132 0.24350
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00014 0.00108 0.00661 -0.01849 0.00211
|
|
14 8D 0 -0.00003 0.00045 0.02365 -0.00971 -0.02645
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00094 -0.00249 0.01400 0.02090 -0.02443
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.70521 -0.70536 -0.15162 0.15961 -0.05209
|
|
25 2S 0.01095 -0.01184 0.32940 -0.35450 0.11686
|
|
26 3S -0.00223 0.01416 0.26486 -0.53276 0.23438
|
|
27 4S 0.00031 0.00508 0.00078 -0.11269 0.03779
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00146 -0.00110 0.15919 0.14177 -0.45755
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ -0.00099 0.00861 0.05203 -0.02132 -0.24350
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00014 0.00108 -0.00661 -0.01849 -0.00211
|
|
37 8D 0 -0.00003 -0.00045 0.02365 0.00971 -0.02645
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00094 0.00249 0.01400 -0.02090 -0.02443
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V
|
|
Eigenvalues -- -0.82445 -0.77359 -0.53356 -0.53356 0.12073
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02992
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.05711
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.41937
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 6.44720
|
|
5 5PX 0.44611 0.00000 0.00000 0.53403 0.00000
|
|
6 5PY 0.00000 0.44611 0.53403 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02528
|
|
8 6PX 0.26894 0.00000 0.00000 0.39500 0.00000
|
|
9 6PY 0.00000 0.26894 0.39500 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.42465
|
|
11 7PX 0.01354 0.00000 0.00000 0.05277 0.00000
|
|
12 7PY 0.00000 0.01354 0.05277 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -2.57619
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01080
|
|
15 8D+1 -0.02778 0.00000 0.00000 0.00700 0.00000
|
|
16 8D-1 0.00000 -0.02778 0.00700 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.12351
|
|
20 9D+1 -0.01715 0.00000 0.00000 -0.01095 0.00000
|
|
21 9D-1 0.00000 -0.01715 -0.01095 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.02992
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 -0.05711
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 -0.41937
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 -6.44720
|
|
28 5PX 0.44611 0.00000 0.00000 -0.53403 0.00000
|
|
29 5PY 0.00000 0.44611 -0.53403 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02528
|
|
31 6PX 0.26894 0.00000 0.00000 -0.39500 0.00000
|
|
32 6PY 0.00000 0.26894 -0.39500 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 -0.42465
|
|
34 7PX 0.01354 0.00000 0.00000 -0.05277 0.00000
|
|
35 7PY 0.00000 0.01354 -0.05277 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 -2.57619
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.01080
|
|
38 8D+1 0.02778 0.00000 0.00000 0.00700 0.00000
|
|
39 8D-1 0.00000 0.02778 0.00700 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.12351
|
|
43 9D+1 0.01715 0.00000 0.00000 -0.01095 0.00000
|
|
44 9D-1 0.00000 0.01715 -0.01095 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.16919 0.18183 0.18183 0.23747 0.23747
|
|
1 1 O 1S 0.03993 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.05122 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.45649 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.83500 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 -0.11370 0.00000 -0.09628
|
|
6 5PY 0.00000 -0.11370 0.00000 -0.09628 0.00000
|
|
7 5PZ -0.08275 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 -0.23325 0.00000 -0.21964
|
|
9 6PY 0.00000 -0.23325 0.00000 -0.21964 0.00000
|
|
10 6PZ -0.17122 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.61135 0.00000 1.90753
|
|
12 7PY 0.00000 0.61135 0.00000 1.90753 0.00000
|
|
13 7PZ 0.77463 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00203 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.01046 0.00000 0.00828
|
|
16 8D-1 0.00000 0.01046 0.00000 0.00828 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00436 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.00318 0.00000 -0.03042
|
|
21 9D-1 0.00000 -0.00318 0.00000 -0.03042 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.03993 0.00000 0.00000 0.00000 0.00000
|
|
25 2S -0.05122 0.00000 0.00000 0.00000 0.00000
|
|
26 3S -0.45649 0.00000 0.00000 0.00000 0.00000
|
|
27 4S 0.83500 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 -0.11370 0.00000 0.09628
|
|
29 5PY 0.00000 -0.11370 0.00000 0.09628 0.00000
|
|
30 5PZ 0.08275 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 -0.23325 0.00000 0.21964
|
|
32 6PY 0.00000 -0.23325 0.00000 0.21964 0.00000
|
|
33 6PZ 0.17122 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.61135 0.00000 -1.90753
|
|
35 7PY 0.00000 0.61135 0.00000 -1.90753 0.00000
|
|
36 7PZ -0.77463 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00203 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 -0.01046 0.00000 0.00828
|
|
39 8D-1 0.00000 -0.01046 0.00000 0.00828 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00436 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00318 0.00000 -0.03042
|
|
44 9D-1 0.00000 0.00318 0.00000 -0.03042 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(SGG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 0.24655 0.38528 0.50046 0.81407 0.81407
|
|
1 1 O 1S -0.03303 0.05022 -0.06960 0.00000 0.00000
|
|
2 2S 0.04050 -0.23875 0.08641 0.00000 0.00000
|
|
3 3S 0.56485 0.69611 1.26588 0.00000 0.00000
|
|
4 4S -0.25843 13.73453 5.70492 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01675 0.13575 -0.48437 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01474 -1.45486 -1.71616 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 1.22578 -3.92148 -1.38535 0.00000 0.00000
|
|
14 8D 0 0.02658 0.00868 -0.02338 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00447
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.00447 0.00000
|
|
19 9D 0 -0.08574 0.48209 0.13271 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.59500
|
|
23 9D-2 0.00000 0.00000 0.00000 0.59500 0.00000
|
|
24 2 O 1S -0.03303 -0.05022 0.06960 0.00000 0.00000
|
|
25 2S 0.04050 0.23875 -0.08641 0.00000 0.00000
|
|
26 3S 0.56485 -0.69611 -1.26588 0.00000 0.00000
|
|
27 4S -0.25843 -13.73453 -5.70492 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.01675 0.13575 -0.48437 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.01474 -1.45486 -1.71616 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -1.22578 -3.92148 -1.38535 0.00000 0.00000
|
|
37 8D 0 0.02658 -0.00868 0.02338 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00447
|
|
41 8D-2 0.00000 0.00000 0.00000 -0.00447 0.00000
|
|
42 9D 0 -0.08574 -0.48209 -0.13271 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.59500
|
|
46 9D-2 0.00000 0.00000 0.00000 0.59500 0.00000
|
|
21 22 23 24 25
|
|
(SGG)--V (PIU)--V (PIU)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 0.98406 1.02487 1.02487 1.14018 1.14018
|
|
1 1 O 1S -0.01394 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.10094 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.67863 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.19992 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 -0.05069 0.00000 0.00000
|
|
6 5PY 0.00000 -0.05069 0.00000 0.00000 0.00000
|
|
7 5PZ -0.21882 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.43374 0.00000 0.00000
|
|
9 6PY 0.00000 0.43374 0.00000 0.00000 0.00000
|
|
10 6PZ 0.32762 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 -0.15215 0.00000 0.00000
|
|
12 7PY 0.00000 -0.15215 0.00000 0.00000 0.00000
|
|
13 7PZ -0.77842 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00470 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00753 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00753 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.02066 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.02066
|
|
19 9D 0 0.78935 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.66850 0.00000 0.00000
|
|
21 9D-1 0.00000 0.66850 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.94341 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.94341
|
|
24 2 O 1S -0.01394 0.00000 0.00000 0.00000 0.00000
|
|
25 2S 0.10094 0.00000 0.00000 0.00000 0.00000
|
|
26 3S -0.67863 0.00000 0.00000 0.00000 0.00000
|
|
27 4S 0.19992 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 -0.05069 0.00000 0.00000
|
|
29 5PY 0.00000 -0.05069 0.00000 0.00000 0.00000
|
|
30 5PZ 0.21882 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.43374 0.00000 0.00000
|
|
32 6PY 0.00000 0.43374 0.00000 0.00000 0.00000
|
|
33 6PZ -0.32762 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 -0.15215 0.00000 0.00000
|
|
35 7PY 0.00000 -0.15215 0.00000 0.00000 0.00000
|
|
36 7PZ 0.77842 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00470 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 -0.00753 0.00000 0.00000
|
|
39 8D-1 0.00000 -0.00753 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.02066 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.02066
|
|
42 9D 0 0.78935 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 -0.66850 0.00000 0.00000
|
|
44 9D-1 0.00000 -0.66850 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 -0.94341 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.94341
|
|
26 27 28 29 30
|
|
(SGU)--V (PIG)--V (PIG)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 1.21382 1.23878 1.23878 1.26048 1.26048
|
|
1 1 O 1S -0.11926 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.12237 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 6.40944 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 11.17529 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 -0.51475 0.00000 -0.70142 0.00000
|
|
6 5PY 0.00000 0.00000 -0.51475 0.00000 -0.70142
|
|
7 5PZ 0.32950 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.11645 0.00000 0.73212 0.00000
|
|
9 6PY 0.00000 0.00000 0.11645 0.00000 0.73212
|
|
10 6PZ -6.37627 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.75247 0.00000 -0.26249 0.00000
|
|
12 7PY 0.00000 0.00000 -0.75247 0.00000 -0.26249
|
|
13 7PZ -2.67248 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.02375 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.02582 0.00000 0.01392 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.02582 0.00000 0.01392
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 1.90138 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.93148 0.00000 -0.10891 0.00000
|
|
21 9D-1 0.00000 0.00000 0.93148 0.00000 -0.10891
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.11926 0.00000 0.00000 0.00000 0.00000
|
|
25 2S 0.12237 0.00000 0.00000 0.00000 0.00000
|
|
26 3S -6.40944 0.00000 0.00000 0.00000 0.00000
|
|
27 4S -11.17529 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.51475 0.00000 -0.70142 0.00000
|
|
29 5PY 0.00000 0.00000 0.51475 0.00000 -0.70142
|
|
30 5PZ 0.32950 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 -0.11645 0.00000 0.73212 0.00000
|
|
32 6PY 0.00000 0.00000 -0.11645 0.00000 0.73212
|
|
33 6PZ -6.37627 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.75247 0.00000 -0.26249 0.00000
|
|
35 7PY 0.00000 0.00000 0.75247 0.00000 -0.26249
|
|
36 7PZ -2.67248 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 -0.02375 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 -0.02582 0.00000 -0.01392 0.00000
|
|
39 8D-1 0.00000 0.00000 -0.02582 0.00000 -0.01392
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -1.90138 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.93148 0.00000 0.10891 0.00000
|
|
44 9D-1 0.00000 0.00000 0.93148 0.00000 0.10891
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(SGU)--V (SGG)--V (PIG)--V (PIG)--V (SGG)--V
|
|
Eigenvalues -- 1.36138 1.53695 1.67474 1.67474 2.40893
|
|
1 1 O 1S -0.03799 0.04100 0.00000 0.00000 0.02302
|
|
2 2S 0.21546 -0.77220 0.00000 0.00000 1.19319
|
|
3 3S 1.28931 1.52222 0.00000 0.00000 -0.27879
|
|
4 4S 2.10503 -0.57570 0.00000 0.00000 -0.07555
|
|
5 5PX 0.00000 0.00000 0.00000 -0.41579 0.00000
|
|
6 5PY 0.00000 0.00000 -0.41579 0.00000 0.00000
|
|
7 5PZ -0.57446 -0.50150 0.00000 0.00000 -0.55164
|
|
8 6PX 0.00000 0.00000 0.00000 2.53981 0.00000
|
|
9 6PY 0.00000 0.00000 2.53981 0.00000 0.00000
|
|
10 6PZ -0.69623 0.79103 0.00000 0.00000 0.85123
|
|
11 7PX 0.00000 0.00000 0.00000 -0.17613 0.00000
|
|
12 7PY 0.00000 0.00000 -0.17613 0.00000 0.00000
|
|
13 7PZ -0.66783 0.00980 0.00000 0.00000 0.12156
|
|
14 8D 0 -0.08231 0.02751 0.00000 0.00000 0.17183
|
|
15 8D+1 0.00000 0.00000 0.00000 0.03707 0.00000
|
|
16 8D-1 0.00000 0.00000 0.03707 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.99559 -0.45203 0.00000 0.00000 -1.06222
|
|
20 9D+1 0.00000 0.00000 0.00000 -1.85996 0.00000
|
|
21 9D-1 0.00000 0.00000 -1.85996 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.03799 0.04100 0.00000 0.00000 0.02302
|
|
25 2S -0.21546 -0.77220 0.00000 0.00000 1.19319
|
|
26 3S -1.28931 1.52222 0.00000 0.00000 -0.27879
|
|
27 4S -2.10503 -0.57570 0.00000 0.00000 -0.07555
|
|
28 5PX 0.00000 0.00000 0.00000 0.41579 0.00000
|
|
29 5PY 0.00000 0.00000 0.41579 0.00000 0.00000
|
|
30 5PZ -0.57446 0.50150 0.00000 0.00000 0.55164
|
|
31 6PX 0.00000 0.00000 0.00000 -2.53981 0.00000
|
|
32 6PY 0.00000 0.00000 -2.53981 0.00000 0.00000
|
|
33 6PZ -0.69623 -0.79103 0.00000 0.00000 -0.85123
|
|
34 7PX 0.00000 0.00000 0.00000 0.17613 0.00000
|
|
35 7PY 0.00000 0.00000 0.17613 0.00000 0.00000
|
|
36 7PZ -0.66783 -0.00980 0.00000 0.00000 -0.12156
|
|
37 8D 0 0.08231 0.02751 0.00000 0.00000 0.17183
|
|
38 8D+1 0.00000 0.00000 0.00000 0.03707 0.00000
|
|
39 8D-1 0.00000 0.00000 0.03707 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.99559 -0.45203 0.00000 0.00000 -1.06222
|
|
43 9D+1 0.00000 0.00000 0.00000 -1.85996 0.00000
|
|
44 9D-1 0.00000 0.00000 -1.85996 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(PIU)--V (PIU)--V (SGG)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 3.09701 3.09701 3.28776 3.33374 3.33374
|
|
1 1 O 1S 0.00000 0.00000 0.02713 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.17177 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.37798 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.10456 0.00000 0.00000
|
|
5 5PX 0.02890 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.02890 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.18863 0.00000 0.00000
|
|
8 6PX -0.11726 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -0.11726 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.04589 0.00000 0.00000
|
|
11 7PX 0.02746 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.02746 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.25906 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.73907 0.00000 0.00000
|
|
15 8D+1 0.79058 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.79058 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.81602
|
|
18 8D-2 0.00000 0.00000 0.00000 0.81602 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.47309 0.00000 0.00000
|
|
20 9D+1 -0.49730 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.49730 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.36850
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.36850 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.02713 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -0.17177 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 0.37798 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 -0.10456 0.00000 0.00000
|
|
28 5PX 0.02890 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.02890 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.18863 0.00000 0.00000
|
|
31 6PX -0.11726 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 -0.11726 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.04589 0.00000 0.00000
|
|
34 7PX 0.02746 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.02746 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.25906 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.73907 0.00000 0.00000
|
|
38 8D+1 -0.79058 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 -0.79058 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.81602
|
|
41 8D-2 0.00000 0.00000 0.00000 0.81602 0.00000
|
|
42 9D 0 0.00000 0.00000 -0.47309 0.00000 0.00000
|
|
43 9D+1 0.49730 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.49730 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.36850
|
|
46 9D-2 0.00000 0.00000 0.00000 -0.36850 0.00000
|
|
41 42 43 44 45
|
|
(DLTU)-- (DLTU)-- (SGU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 3.52703 3.52703 3.61103 3.98184 3.98184
|
|
1 1 O 1S 0.00000 0.00000 -0.17610 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -2.38228 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 13.20648 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 6.94121 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.05073 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.05073
|
|
7 5PZ 0.00000 0.00000 -0.22626 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.57085 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.57085
|
|
10 6PZ 0.00000 0.00000 -8.92991 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.18788 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.18788
|
|
13 7PZ 0.00000 0.00000 -1.54448 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.02641 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.92109 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.92109
|
|
17 8D+2 0.84289 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.84289 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 2.72986 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.83261 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.83261
|
|
22 9D+2 -0.53228 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 -0.53228 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.17610 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 2.38228 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 -13.20648 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 -6.94121 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.05073 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.05073
|
|
30 5PZ 0.00000 0.00000 -0.22626 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 -0.57085 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 -0.57085
|
|
33 6PZ 0.00000 0.00000 -8.92991 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 -0.18788 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.18788
|
|
36 7PZ 0.00000 0.00000 -1.54448 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.02641 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.92109 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.92109
|
|
40 8D+2 -0.84289 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 -0.84289 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 -2.72986 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 -0.83261 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.83261
|
|
45 9D+2 0.53228 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.53228 0.00000 0.00000 0.00000
|
|
46
|
|
(SGU)--V
|
|
Eigenvalues -- 4.23328
|
|
1 1 O 1S -0.05384
|
|
2 2S -0.04871
|
|
3 3S 0.52846
|
|
4 4S -0.86917
|
|
5 5PX 0.00000
|
|
6 5PY 0.00000
|
|
7 5PZ -0.30212
|
|
8 6PX 0.00000
|
|
9 6PY 0.00000
|
|
10 6PZ -0.29207
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000
|
|
13 7PZ 0.29578
|
|
14 8D 0 1.05600
|
|
15 8D+1 0.00000
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000
|
|
18 8D-2 0.00000
|
|
19 9D 0 -0.35464
|
|
20 9D+1 0.00000
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000
|
|
23 9D-2 0.00000
|
|
24 2 O 1S 0.05384
|
|
25 2S 0.04871
|
|
26 3S -0.52846
|
|
27 4S 0.86917
|
|
28 5PX 0.00000
|
|
29 5PY 0.00000
|
|
30 5PZ -0.30212
|
|
31 6PX 0.00000
|
|
32 6PY 0.00000
|
|
33 6PZ -0.29207
|
|
34 7PX 0.00000
|
|
35 7PY 0.00000
|
|
36 7PZ 0.29578
|
|
37 8D 0 -1.05600
|
|
38 8D+1 0.00000
|
|
39 8D-1 0.00000
|
|
40 8D+2 0.00000
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.35464
|
|
43 9D+1 0.00000
|
|
44 9D-1 0.00000
|
|
45 9D+2 0.00000
|
|
46 9D-2 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04603
|
|
2 2S -0.09653 0.24809
|
|
3 3S -0.14896 0.30331 0.40913
|
|
4 4S -0.02344 0.04457 0.06917 0.01415
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.48420
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.02413 0.05126 0.14063 0.03315 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.33092
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00538 0.00387 0.03181 0.00672 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03422
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00250 -0.00412 -0.00762 -0.00200 0.00000
|
|
14 8D 0 -0.00036 0.00126 -0.00512 -0.00208 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00865
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00660 0.00913 0.00916 0.00146 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01350
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00002 -0.00008 0.04108 0.01970 0.00000
|
|
25 2S -0.00008 -0.00353 -0.07409 -0.03521 0.00000
|
|
26 3S 0.04108 -0.07409 -0.15894 -0.05104 0.00000
|
|
27 4S 0.01970 -0.03521 -0.05104 -0.01130 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.08617
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.02267 0.04923 0.01046 -0.00119 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.09096
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.01357 -0.01878 -0.05477 -0.01161 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.02214
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00492 -0.00897 -0.01211 -0.00217 0.00000
|
|
37 8D 0 -0.00410 0.00814 0.00525 0.00012 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01613
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00358 -0.00564 -0.01319 -0.00328 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00180
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.48420
|
|
7 5PZ 0.00000 0.25480
|
|
8 6PX 0.00000 0.00000 0.22835
|
|
9 6PY 0.33092 0.00000 0.00000 0.22835
|
|
10 6PZ 0.00000 0.11666 0.00000 0.00000 0.06253
|
|
11 7PX 0.00000 0.00000 0.02449 0.00000 0.00000
|
|
12 7PY 0.03422 0.00000 0.00000 0.02449 0.00000
|
|
13 7PZ 0.00000 -0.00271 0.00000 0.00000 0.00057
|
|
14 8D 0 0.00000 -0.01725 0.00000 0.00000 -0.00746
|
|
15 8D+1 0.00000 0.00000 -0.00471 0.00000 0.00000
|
|
16 8D-1 -0.00865 0.00000 0.00000 -0.00471 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.01044 0.00000 0.00000 -0.00714
|
|
20 9D+1 0.00000 0.00000 -0.00894 0.00000 0.00000
|
|
21 9D-1 -0.01350 0.00000 0.00000 -0.00894 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.02267 0.00000 0.00000 -0.01357
|
|
25 2S 0.00000 -0.04923 0.00000 0.00000 0.01878
|
|
26 3S 0.00000 -0.01046 0.00000 0.00000 0.05477
|
|
27 4S 0.00000 0.00119 0.00000 0.00000 0.01161
|
|
28 5PX 0.00000 0.00000 -0.09096 0.00000 0.00000
|
|
29 5PY -0.08617 0.00000 0.00000 -0.09096 0.00000
|
|
30 5PZ 0.00000 -0.21460 0.00000 0.00000 -0.12273
|
|
31 6PX 0.00000 0.00000 -0.08370 0.00000 0.00000
|
|
32 6PY -0.09096 0.00000 0.00000 -0.08370 0.00000
|
|
33 6PZ 0.00000 -0.12273 0.00000 0.00000 -0.06147
|
|
34 7PX 0.00000 0.00000 -0.01720 0.00000 0.00000
|
|
35 7PY -0.02214 0.00000 0.00000 -0.01720 0.00000
|
|
36 7PZ 0.00000 -0.00254 0.00000 0.00000 0.00023
|
|
37 8D 0 0.00000 -0.01449 0.00000 0.00000 -0.00788
|
|
38 8D+1 0.00000 0.00000 0.01023 0.00000 0.00000
|
|
39 8D-1 0.01613 0.00000 0.00000 0.01023 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.01637 0.00000 0.00000 -0.00621
|
|
43 9D+1 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
44 9D-1 0.00180 0.00000 0.00000 0.00029 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00297
|
|
12 7PY 0.00000 0.00297
|
|
13 7PZ 0.00000 0.00000 0.00039
|
|
14 8D 0 0.00000 0.00000 0.00028 0.00135
|
|
15 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00082
|
|
16 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00035 0.00077 0.00000
|
|
20 9D+1 -0.00081 0.00000 0.00000 0.00000 0.00040
|
|
21 9D-1 0.00000 -0.00081 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 -0.00492 -0.00410 0.00000
|
|
25 2S 0.00000 0.00000 0.00897 0.00814 0.00000
|
|
26 3S 0.00000 0.00000 0.01211 0.00525 0.00000
|
|
27 4S 0.00000 0.00000 0.00217 0.00012 0.00000
|
|
28 5PX -0.02214 0.00000 0.00000 0.00000 -0.01613
|
|
29 5PY 0.00000 -0.02214 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00254 0.01449 0.00000
|
|
31 6PX -0.01720 0.00000 0.00000 0.00000 -0.01023
|
|
32 6PY 0.00000 -0.01720 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00023 0.00788 0.00000
|
|
34 7PX -0.00260 0.00000 0.00000 0.00000 -0.00075
|
|
35 7PY 0.00000 -0.00260 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00029 0.00008 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00008 0.00116 0.00000
|
|
38 8D+1 0.00075 0.00000 0.00000 0.00000 -0.00072
|
|
39 8D-1 0.00000 0.00075 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00043 0.00118 0.00000
|
|
43 9D+1 -0.00035 0.00000 0.00000 0.00000 -0.00055
|
|
44 9D-1 0.00000 -0.00035 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00082
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00124
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00041
|
|
21 9D-1 0.00040 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.00000 0.00358 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00564 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.01319 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00328 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00180
|
|
29 5PY -0.01613 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.01637 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
32 6PY -0.01023 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00621 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
35 7PY -0.00075 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00043 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00118 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00055
|
|
39 8D-1 -0.00072 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00035 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00017
|
|
44 9D-1 -0.00055 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00041
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.00000 1.04603
|
|
25 2S 0.00000 0.00000 0.00000 -0.09653 0.24809
|
|
26 3S 0.00000 0.00000 0.00000 -0.14896 0.30331
|
|
27 4S 0.00000 0.00000 0.00000 -0.02344 0.04457
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY -0.00180 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.02413 -0.05126
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY -0.00029 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.00538 -0.00387
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00035 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00250 0.00412
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00036 0.00126
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.00055 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 -0.00660 0.00913
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 -0.00017 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.40913
|
|
27 4S 0.06917 0.01415
|
|
28 5PX 0.00000 0.00000 0.48420
|
|
29 5PY 0.00000 0.00000 0.00000 0.48420
|
|
30 5PZ -0.14063 -0.03315 0.00000 0.00000 0.25480
|
|
31 6PX 0.00000 0.00000 0.33092 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.33092 0.00000
|
|
33 6PZ -0.03181 -0.00672 0.00000 0.00000 0.11666
|
|
34 7PX 0.00000 0.00000 0.03422 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.03422 0.00000
|
|
36 7PZ 0.00762 0.00200 0.00000 0.00000 -0.00271
|
|
37 8D 0 -0.00512 -0.00208 0.00000 0.00000 0.01725
|
|
38 8D+1 0.00000 0.00000 0.00865 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00865 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00916 0.00146 0.00000 0.00000 0.01044
|
|
43 9D+1 0.00000 0.00000 0.01350 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.01350 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PX 0.22835
|
|
32 6PY 0.00000 0.22835
|
|
33 6PZ 0.00000 0.00000 0.06253
|
|
34 7PX 0.02449 0.00000 0.00000 0.00297
|
|
35 7PY 0.00000 0.02449 0.00000 0.00000 0.00297
|
|
36 7PZ 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00746 0.00000 0.00000
|
|
38 8D+1 0.00471 0.00000 0.00000 0.00001 0.00000
|
|
39 8D-1 0.00000 0.00471 0.00000 0.00000 0.00001
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00714 0.00000 0.00000
|
|
43 9D+1 0.00894 0.00000 0.00000 0.00081 0.00000
|
|
44 9D-1 0.00000 0.00894 0.00000 0.00000 0.00081
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00039
|
|
37 8D 0 -0.00028 0.00135
|
|
38 8D+1 0.00000 0.00000 0.00082
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00082
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00035 0.00077 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00040 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00124
|
|
43 9D+1 0.00000 0.00000 0.00041
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00041
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46
|
|
46 9D-2 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04603
|
|
2 2S -0.09653 0.24809
|
|
3 3S -0.14896 0.30331 0.40913
|
|
4 4S -0.02344 0.04457 0.06917 0.01415
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.19901
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.02413 0.05126 0.14063 0.03315 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.11998
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00538 0.00387 0.03181 0.00672 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00604
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00250 -0.00412 -0.00762 -0.00200 0.00000
|
|
14 8D 0 -0.00036 0.00126 -0.00512 -0.00208 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01239
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00660 0.00913 0.00916 0.00146 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00765
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00002 -0.00008 0.04108 0.01970 0.00000
|
|
25 2S -0.00008 -0.00353 -0.07409 -0.03521 0.00000
|
|
26 3S 0.04108 -0.07409 -0.15894 -0.05104 0.00000
|
|
27 4S 0.01970 -0.03521 -0.05104 -0.01130 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.19901
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.02267 0.04923 0.01046 -0.00119 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.11998
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.01357 -0.01878 -0.05477 -0.01161 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00604
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00492 -0.00897 -0.01211 -0.00217 0.00000
|
|
37 8D 0 -0.00410 0.00814 0.00525 0.00012 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01239
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00358 -0.00564 -0.01319 -0.00328 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00765
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.19901
|
|
7 5PZ 0.00000 0.25480
|
|
8 6PX 0.00000 0.00000 0.07233
|
|
9 6PY 0.11998 0.00000 0.00000 0.07233
|
|
10 6PZ 0.00000 0.11666 0.00000 0.00000 0.06253
|
|
11 7PX 0.00000 0.00000 0.00364 0.00000 0.00000
|
|
12 7PY 0.00604 0.00000 0.00000 0.00364 0.00000
|
|
13 7PZ 0.00000 -0.00271 0.00000 0.00000 0.00057
|
|
14 8D 0 0.00000 -0.01725 0.00000 0.00000 -0.00746
|
|
15 8D+1 0.00000 0.00000 -0.00747 0.00000 0.00000
|
|
16 8D-1 -0.01239 0.00000 0.00000 -0.00747 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.01044 0.00000 0.00000 -0.00714
|
|
20 9D+1 0.00000 0.00000 -0.00461 0.00000 0.00000
|
|
21 9D-1 -0.00765 0.00000 0.00000 -0.00461 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.02267 0.00000 0.00000 -0.01357
|
|
25 2S 0.00000 -0.04923 0.00000 0.00000 0.01878
|
|
26 3S 0.00000 -0.01046 0.00000 0.00000 0.05477
|
|
27 4S 0.00000 0.00119 0.00000 0.00000 0.01161
|
|
28 5PX 0.00000 0.00000 0.11998 0.00000 0.00000
|
|
29 5PY 0.19901 0.00000 0.00000 0.11998 0.00000
|
|
30 5PZ 0.00000 -0.21460 0.00000 0.00000 -0.12273
|
|
31 6PX 0.00000 0.00000 0.07233 0.00000 0.00000
|
|
32 6PY 0.11998 0.00000 0.00000 0.07233 0.00000
|
|
33 6PZ 0.00000 -0.12273 0.00000 0.00000 -0.06147
|
|
34 7PX 0.00000 0.00000 0.00364 0.00000 0.00000
|
|
35 7PY 0.00604 0.00000 0.00000 0.00364 0.00000
|
|
36 7PZ 0.00000 -0.00254 0.00000 0.00000 0.00023
|
|
37 8D 0 0.00000 -0.01449 0.00000 0.00000 -0.00788
|
|
38 8D+1 0.00000 0.00000 0.00747 0.00000 0.00000
|
|
39 8D-1 0.01239 0.00000 0.00000 0.00747 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.01637 0.00000 0.00000 -0.00621
|
|
43 9D+1 0.00000 0.00000 0.00461 0.00000 0.00000
|
|
44 9D-1 0.00765 0.00000 0.00000 0.00461 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00018
|
|
12 7PY 0.00000 0.00018
|
|
13 7PZ 0.00000 0.00000 0.00039
|
|
14 8D 0 0.00000 0.00000 0.00028 0.00135
|
|
15 8D+1 -0.00038 0.00000 0.00000 0.00000 0.00077
|
|
16 8D-1 0.00000 -0.00038 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00035 0.00077 0.00000
|
|
20 9D+1 -0.00023 0.00000 0.00000 0.00000 0.00048
|
|
21 9D-1 0.00000 -0.00023 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 -0.00492 -0.00410 0.00000
|
|
25 2S 0.00000 0.00000 0.00897 0.00814 0.00000
|
|
26 3S 0.00000 0.00000 0.01211 0.00525 0.00000
|
|
27 4S 0.00000 0.00000 0.00217 0.00012 0.00000
|
|
28 5PX 0.00604 0.00000 0.00000 0.00000 -0.01239
|
|
29 5PY 0.00000 0.00604 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00254 0.01449 0.00000
|
|
31 6PX 0.00364 0.00000 0.00000 0.00000 -0.00747
|
|
32 6PY 0.00000 0.00364 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00023 0.00788 0.00000
|
|
34 7PX 0.00018 0.00000 0.00000 0.00000 -0.00038
|
|
35 7PY 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00029 0.00008 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00008 0.00116 0.00000
|
|
38 8D+1 0.00038 0.00000 0.00000 0.00000 -0.00077
|
|
39 8D-1 0.00000 0.00038 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00043 0.00118 0.00000
|
|
43 9D+1 0.00023 0.00000 0.00000 0.00000 -0.00048
|
|
44 9D-1 0.00000 0.00023 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00077
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00124
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
21 9D-1 0.00048 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.00000 0.00358 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00564 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.01319 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00328 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00765
|
|
29 5PY -0.01239 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.01637 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00461
|
|
32 6PY -0.00747 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00621 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00023
|
|
35 7PY -0.00038 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00043 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00118 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00048
|
|
39 8D-1 -0.00077 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00035 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
44 9D-1 -0.00048 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00029
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.00000 1.04603
|
|
25 2S 0.00000 0.00000 0.00000 -0.09653 0.24809
|
|
26 3S 0.00000 0.00000 0.00000 -0.14896 0.30331
|
|
27 4S 0.00000 0.00000 0.00000 -0.02344 0.04457
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY -0.00765 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.02413 -0.05126
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY -0.00461 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.00538 -0.00387
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY -0.00023 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00250 0.00412
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00036 0.00126
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.00048 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 -0.00660 0.00913
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 -0.00029 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.40913
|
|
27 4S 0.06917 0.01415
|
|
28 5PX 0.00000 0.00000 0.19901
|
|
29 5PY 0.00000 0.00000 0.00000 0.19901
|
|
30 5PZ -0.14063 -0.03315 0.00000 0.00000 0.25480
|
|
31 6PX 0.00000 0.00000 0.11998 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.11998 0.00000
|
|
33 6PZ -0.03181 -0.00672 0.00000 0.00000 0.11666
|
|
34 7PX 0.00000 0.00000 0.00604 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00604 0.00000
|
|
36 7PZ 0.00762 0.00200 0.00000 0.00000 -0.00271
|
|
37 8D 0 -0.00512 -0.00208 0.00000 0.00000 0.01725
|
|
38 8D+1 0.00000 0.00000 0.01239 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.01239 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00916 0.00146 0.00000 0.00000 0.01044
|
|
43 9D+1 0.00000 0.00000 0.00765 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00765 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PX 0.07233
|
|
32 6PY 0.00000 0.07233
|
|
33 6PZ 0.00000 0.00000 0.06253
|
|
34 7PX 0.00364 0.00000 0.00000 0.00018
|
|
35 7PY 0.00000 0.00364 0.00000 0.00000 0.00018
|
|
36 7PZ 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00746 0.00000 0.00000
|
|
38 8D+1 0.00747 0.00000 0.00000 0.00038 0.00000
|
|
39 8D-1 0.00000 0.00747 0.00000 0.00000 0.00038
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00714 0.00000 0.00000
|
|
43 9D+1 0.00461 0.00000 0.00000 0.00023 0.00000
|
|
44 9D-1 0.00000 0.00461 0.00000 0.00000 0.00023
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00039
|
|
37 8D 0 -0.00028 0.00135
|
|
38 8D+1 0.00000 0.00000 0.00077
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00077
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00035 0.00077 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00048 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00124
|
|
43 9D+1 0.00000 0.00000 0.00029
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00029
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46
|
|
46 9D-2 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.09205
|
|
2 2S -0.04347 0.49619
|
|
3 3S -0.05476 0.48057 0.81825
|
|
4 4S -0.00328 0.03458 0.10094 0.02831
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.68321
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.22602
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00526
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.00332 0.00184 0.00000
|
|
25 2S 0.00000 -0.00059 -0.03560 -0.01870 0.00000
|
|
26 3S 0.00332 -0.03560 -0.14491 -0.05380 0.00000
|
|
27 4S 0.00184 -0.01870 -0.05380 -0.01840 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00457
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00047 0.01311 0.00406 -0.00016 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00458
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00271 -0.01756 -0.06475 -0.00683 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00150
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00052 -0.00508 -0.01206 -0.00229 0.00000
|
|
37 8D 0 -0.00018 0.00303 0.00127 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00295
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00098 -0.00565 -0.01047 -0.00048 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00290
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.68321
|
|
7 5PZ 0.00000 0.50960
|
|
8 6PX 0.00000 0.00000 0.30068
|
|
9 6PY 0.22602 0.00000 0.00000 0.30068
|
|
10 6PZ 0.00000 0.11696 0.00000 0.00000 0.12506
|
|
11 7PX 0.00000 0.00000 0.01606 0.00000 0.00000
|
|
12 7PY 0.00526 0.00000 0.00000 0.01606 0.00000
|
|
13 7PZ 0.00000 -0.00071 0.00000 0.00000 0.00066
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 -0.00047 0.00000 0.00000 0.00271
|
|
25 2S 0.00000 0.01311 0.00000 0.00000 -0.01756
|
|
26 3S 0.00000 0.00406 0.00000 0.00000 -0.06475
|
|
27 4S 0.00000 -0.00016 0.00000 0.00000 -0.00683
|
|
28 5PX 0.00000 0.00000 0.00458 0.00000 0.00000
|
|
29 5PY 0.00457 0.00000 0.00000 0.00458 0.00000
|
|
30 5PZ 0.00000 0.08294 0.00000 0.00000 0.05063
|
|
31 6PX 0.00000 0.00000 -0.00556 0.00000 0.00000
|
|
32 6PY 0.00458 0.00000 0.00000 -0.00556 0.00000
|
|
33 6PZ 0.00000 0.05063 0.00000 0.00000 0.02590
|
|
34 7PX 0.00000 0.00000 -0.00582 0.00000 0.00000
|
|
35 7PY -0.00150 0.00000 0.00000 -0.00582 0.00000
|
|
36 7PZ 0.00000 -0.00016 0.00000 0.00000 0.00009
|
|
37 8D 0 0.00000 0.00700 0.00000 0.00000 0.00046
|
|
38 8D+1 0.00000 0.00000 0.00281 0.00000 0.00000
|
|
39 8D-1 0.00295 0.00000 0.00000 0.00281 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00398 0.00000 0.00000 -0.00168
|
|
43 9D+1 0.00000 0.00000 0.00264 0.00000 0.00000
|
|
44 9D-1 0.00290 0.00000 0.00000 0.00264 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00315
|
|
12 7PY 0.00000 0.00315
|
|
13 7PZ 0.00000 0.00000 0.00078
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00271
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00159
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00080 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00045
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.00052 -0.00018 0.00000
|
|
25 2S 0.00000 0.00000 -0.00508 0.00303 0.00000
|
|
26 3S 0.00000 0.00000 -0.01206 0.00127 0.00000
|
|
27 4S 0.00000 0.00000 -0.00229 0.00000 0.00000
|
|
28 5PX -0.00150 0.00000 0.00000 0.00000 0.00295
|
|
29 5PY 0.00000 -0.00150 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00016 0.00700 0.00000
|
|
31 6PX -0.00582 0.00000 0.00000 0.00000 0.00281
|
|
32 6PY 0.00000 -0.00582 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00009 0.00046 0.00000
|
|
34 7PX -0.00202 0.00000 0.00000 0.00000 0.00003
|
|
35 7PY 0.00000 -0.00202 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
38 8D+1 0.00003 0.00000 0.00000 0.00000 0.00035
|
|
39 8D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00012 -0.00005 0.00000
|
|
43 9D+1 -0.00002 0.00000 0.00000 0.00000 0.00023
|
|
44 9D-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00159
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00247
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00071
|
|
21 9D-1 0.00045 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.00000 0.00098 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00565 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.01047 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00048 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00290
|
|
29 5PY 0.00295 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00398 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00264
|
|
32 6PY 0.00281 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.00168 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
35 7PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
39 8D-1 0.00035 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
44 9D-1 0.00023 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00071
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.00000 2.09205
|
|
25 2S 0.00000 0.00000 0.00000 -0.04347 0.49619
|
|
26 3S 0.00000 0.00000 0.00000 -0.05476 0.48057
|
|
27 4S 0.00000 0.00000 0.00000 -0.00328 0.03458
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00290 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00264 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00023 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.81825
|
|
27 4S 0.10094 0.02831
|
|
28 5PX 0.00000 0.00000 0.68321
|
|
29 5PY 0.00000 0.00000 0.00000 0.68321
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.50960
|
|
31 6PX 0.00000 0.00000 0.22602 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.22602 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.11696
|
|
34 7PX 0.00000 0.00000 0.00526 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00526 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00071
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PX 0.30068
|
|
32 6PY 0.00000 0.30068
|
|
33 6PZ 0.00000 0.00000 0.12506
|
|
34 7PX 0.01606 0.00000 0.00000 0.00315
|
|
35 7PY 0.00000 0.01606 0.00000 0.00000 0.00315
|
|
36 7PZ 0.00000 0.00000 0.00066 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00078
|
|
37 8D 0 0.00000 0.00271
|
|
38 8D+1 0.00000 0.00000 0.00159
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00159
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00080 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00045 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00045 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00247
|
|
43 9D+1 0.00000 0.00000 0.00071
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00071
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46
|
|
46 9D-2 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.99926 0.99963 0.99963 0.00000
|
|
2 2S 0.90082 0.45041 0.45041 0.00000
|
|
3 3S 1.03206 0.51603 0.51603 0.00000
|
|
4 4S 0.06173 0.03087 0.03087 0.00000
|
|
5 5PX 0.92799 0.63685 0.29114 0.34571
|
|
6 5PY 0.92799 0.63685 0.29114 0.34571
|
|
7 5PZ 0.78679 0.39339 0.39339 0.00000
|
|
8 6PX 0.54141 0.34731 0.19409 0.15322
|
|
9 6PY 0.54141 0.34731 0.19409 0.15322
|
|
10 6PZ 0.23164 0.11582 0.11582 0.00000
|
|
11 7PX 0.01514 0.00975 0.00538 0.00437
|
|
12 7PY 0.01514 0.00975 0.00538 0.00437
|
|
13 7PZ -0.01782 -0.00891 -0.00891 0.00000
|
|
14 8D 0 0.01562 0.00781 0.00781 0.00000
|
|
15 8D+1 0.00842 0.00463 0.00378 0.00085
|
|
16 8D-1 0.00842 0.00463 0.00378 0.00085
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.01009 -0.00504 -0.00504 0.00000
|
|
20 9D+1 0.00705 0.00145 0.00561 -0.00416
|
|
21 9D-1 0.00705 0.00145 0.00561 -0.00416
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 1.99926 0.99963 0.99963 0.00000
|
|
25 2S 0.90082 0.45041 0.45041 0.00000
|
|
26 3S 1.03206 0.51603 0.51603 0.00000
|
|
27 4S 0.06173 0.03087 0.03087 0.00000
|
|
28 5PX 0.92799 0.63685 0.29114 0.34571
|
|
29 5PY 0.92799 0.63685 0.29114 0.34571
|
|
30 5PZ 0.78679 0.39339 0.39339 0.00000
|
|
31 6PX 0.54141 0.34731 0.19409 0.15322
|
|
32 6PY 0.54141 0.34731 0.19409 0.15322
|
|
33 6PZ 0.23164 0.11582 0.11582 0.00000
|
|
34 7PX 0.01514 0.00975 0.00538 0.00437
|
|
35 7PY 0.01514 0.00975 0.00538 0.00437
|
|
36 7PZ -0.01782 -0.00891 -0.00891 0.00000
|
|
37 8D 0 0.01562 0.00781 0.00781 0.00000
|
|
38 8D+1 0.00842 0.00463 0.00378 0.00085
|
|
39 8D-1 0.00842 0.00463 0.00378 0.00085
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.01009 -0.00504 -0.00504 0.00000
|
|
43 9D+1 0.00705 0.00145 0.00561 -0.00416
|
|
44 9D-1 0.00705 0.00145 0.00561 -0.00416
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 O 8.309823 -0.309823
|
|
2 O -0.309823 8.309823
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 O 1.373446 -0.373446
|
|
2 O -0.373446 1.373446
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O 0.000000 1.000000
|
|
2 O 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O 0.000000 1.000000
|
|
2 O 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 43.5139
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -10.1298 YY= -10.1298 ZZ= -10.3061
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0587 YY= 0.0587 ZZ= -0.1175
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -7.2446 YYYY= -7.2446 ZZZZ= -27.9697 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.4149 XXZZ= -6.1743 YYZZ= -6.1743
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.807327834277D+01 E-N=-4.108835989032D+02 KE= 1.493699531252D+02
|
|
Symmetry AG KE= 6.950953389264D+01
|
|
Symmetry B1G KE= 2.384947335428D-34
|
|
Symmetry B2G KE= 3.003686325456D+00
|
|
Symmetry B3G KE= 3.003686325456D+00
|
|
Symmetry AU KE= 9.321311999175D-34
|
|
Symmetry B1U KE= 6.504266398447D+01
|
|
Symmetry B2U KE= 4.405191298581D+00
|
|
Symmetry B3U KE= 4.405191298581D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -20.761360 29.211152
|
|
2 (SGU)--O -20.760770 29.215854
|
|
3 (SGG)--O -1.715254 2.894231
|
|
4 (SGU)--O -1.194723 3.305478
|
|
5 (SGG)--O -0.824446 2.649384
|
|
6 (PIU)--O -0.824446 2.202596
|
|
7 (PIU)--O -0.773590 2.202596
|
|
8 (PIG)--O -0.533559 3.003686
|
|
9 (PIG)--O -0.533559 3.003686
|
|
10 (SGU)--V 0.120735 0.239430
|
|
11 (SGG)--V 0.169194 0.427508
|
|
12 (PIU)--V 0.181829 0.342423
|
|
13 (PIU)--V 0.181829 0.342423
|
|
14 (PIG)--V 0.237473 0.343877
|
|
15 (PIG)--V 0.237473 0.343877
|
|
16 (SGG)--V 0.246555 0.392077
|
|
17 (SGU)--V 0.385275 1.055835
|
|
18 (SGU)--V 0.500459 3.252671
|
|
19 (DLTG)--V 0.814072 1.073024
|
|
20 (DLTG)--V 0.814072 1.073024
|
|
21 (SGG)--V 0.984060 1.556292
|
|
22 (PIU)--V 1.024870 1.341152
|
|
23 (PIU)--V 1.024870 1.341152
|
|
24 (DLTU)--V 1.140179 1.353065
|
|
25 (DLTU)--V 1.140179 1.353065
|
|
26 (SGU)--V 1.213819 2.559858
|
|
27 (PIG)--V 1.238777 2.714064
|
|
28 (PIG)--V 1.238777 2.714064
|
|
29 (PIU)--V 1.260477 3.840043
|
|
30 (PIU)--V 1.260477 3.840043
|
|
31 (SGU)--V 1.361382 3.473866
|
|
32 (SGG)--V 1.536954 3.910338
|
|
33 (PIG)--V 1.674739 2.484707
|
|
34 (PIG)--V 1.674739 2.484707
|
|
35 (SGG)--V 2.408933 4.583825
|
|
36 (PIU)--V 3.097014 4.416620
|
|
37 (PIU)--V 3.097014 4.416620
|
|
38 (SGG)--V 3.287761 5.042681
|
|
39 (DLTG)--V 3.333740 4.667726
|
|
40 (DLTG)--V 3.333740 4.667726
|
|
41 (DLTU)--V 3.527030 4.902054
|
|
42 (DLTU)--V 3.527030 4.902054
|
|
43 (SGU)--V 3.611033 5.342345
|
|
44 (PIG)--V 3.981841 5.471058
|
|
45 (PIG)--V 3.981841 5.471058
|
|
46 (SGU)--V 4.233284 6.191351
|
|
Total kinetic energy from orbitals= 1.553773257761D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 1.062647 1.062647 -2.125294
|
|
2 Atom 1.062647 1.062647 -2.125294
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -2.1253 153.785 54.874 51.297 0.0000 0.0000 1.0000
|
|
1 O(17) Bbb 1.0626 -76.892 -27.437 -25.649 0.0000 1.0000 0.0000
|
|
Bcc 1.0626 -76.892 -27.437 -25.649 1.0000 0.0000 0.0000
|
|
|
|
Baa -2.1253 153.785 54.874 51.297 0.0000 0.0000 1.0000
|
|
2 O(17) Bbb 1.0626 -76.892 -27.437 -25.649 0.0000 1.0000 0.0000
|
|
Bcc 1.0626 -76.892 -27.437 -25.649 1.0000 0.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 16:32:04 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\O2(3)\LOOS\05-Apr-2
|
|
019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri
|
|
nt\\G2\\0,3\O\O,1,1.20639068\\Version=ES64L-G09RevD.01\State=3-SGG\HF=
|
|
-149.620178\MP2=-150.0247454\MP3=-150.0029451\PUHF=-149.620178\PMP2-0=
|
|
-150.0247454\MP4SDQ=-150.0143812\CCSD=-150.0111094\CCSD(T)=-150.024433
|
|
8\RMSD=1.065e-09\PG=D*H [C*(O1.O1)]\\@
|
|
|
|
|
|
WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB?
|
|
- LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS.
|
|
Job cpu time: 0 days 0 hours 1 minutes 23.1 seconds.
|
|
File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 16:32:04 2019.
|